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HOMO/LUMO  12 times
Density functional theory  10 times
Ultraviolet  5 times
Electronvolt  5 times
Polarizability  4 times
Infrared spectroscopy  4 times
Copolymer  4 times
Solar cell  3 times
Robert S. Mulliken  3 times
Polymer  3 times
Photoluminescence  3 times
Nuclear magnetic resonance  3 times
Ionization  3 times
Cyclic voltammetry  3 times
X-ray crystallography  2 times
Quantum mechanics  2 times
Pyrrole  2 times
Phosphate  2 times
Molecular geometry  2 times
Ligand  2 times
Hydrogen bond  2 times
Gibbs free energy  2 times
Fullerene  2 times
Electronegativity  2 times
Electrode  2 times
Carbon  2 times
Band gap  2 times
Acetonitrile  2 times
Zinc  1 time
World Health Organization  1 time
Wood  1 time
Wave function  1 time
Tyrosine  1 time
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Triazine  1 time
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Tensor  1 time
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Space group  1 time
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Pseudomonas aeruginosa  1 time
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Protein Data Bank  1 time
Polythiophene  1 time
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Permittivity  1 time
PH  1 time
Octane  1 time
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Nitrogen  1 time
Nitride  1 time
Monoclinic crystal system  1 time
Methionine  1 time
Methanol  1 time
Metabolism  1 time
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Malononitrile  1 time
Malachite  1 time
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Extrinsic semiconductor  1 time
Ethylenediamine  1 time
Docking (molecular)  1 time
Dihedral angle  1 time
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Covalent bond  1 time
Coumarin  1 time
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Publications tagged with this subject: 34

Note: Top 50 publications shown only. Open an item panel to view more info


1. Theoretical calculation of polarizability isotope effects

2. Synthesis, Spectroscopic and Computational Studies of CT Complexes of Amino Acids with Iodine as σ Acceptor

3. A comprehensive theoretical study of mutual interactions between the intramolecular hydrogen bond and π-electron delocalization of RAHB units with the benzene rings in salicylaldehyde and ortho-aminobenzaldehyde with their thio and seleno analogues

4. Facile synthesis of a symmetrical squarylium dye sensitized SnIn4S8 composites with enhanced photocatalytic activity under visible-light irradiation

5. Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability

6. Preparation and investigation of soluble functionalized polyanilines

7. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics

8. Effect of the donor–acceptor properties of ligands on the spectroscopic and electrochemical properties of mixed-ligand complexes of Pt(II) and Ir(III) with cyclometalated 2-phenylbenzothiazole

9. Electron transport through 8-oxoG: NEGF/DFT study

10. Investigation of NLO Properties of Fluorescent BORICO Dyes: a Comprehensive Experimental and Theoretical Approach

11. Theoretical studies of the spin Hamiltonian parameters and local structures for Ag2+ in AgCl and KCl crystals

12. Electro-Optical Properties and Structural Stability Perspectives of M3N and M2C2 (M = Sc, La) Clusters Encapsulated in B80 Fullerene: A Density Functional Theory Study

13. Effect of furan π-bridge on the photovoltaic performance of D-A copolymers based on bi(alkylthio-thienyl)benzodithiophene and fluorobenzotriazole

14. Transparent ZnO–PVA binary composite for UV-A photo detector: optical, electrical and thermal properties followed by laser induced fluorescence

15. Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

16. D-A copolymers based on a pentacyclic acceptor unit and a 3,3′-difluoro-2,2′-bithiophene for solar cells

17. Two new tercopolymers incorporating electron-rich benzodithiophene and electron-accepting pyrrolo[3,4-c]pyrrole-1,3-dione and difluorobenzothiadiazole derivatives for polymer solar cells

18. Synthesis, Crystal Structures, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of Three New Derivatives of 1-(phenylsulfonyl)indole

19. Azobenzene palladium(II) complexes with β-diketones

20. Quantum-Chemical Analysis of the Electronic Structures of Inhibiting Complexes of Rhamnolipid with Metals

21. Quantum chemical, ADMET and molecular docking studies of ferulic acid amide derivatives with a novel anticancer drug target

22. Mutual polarization of amino acids in small tetra-heme cytochrome с 1M1P

23. Extending the McClelland formula for total $$\pi $$ π -electron energy

24. Energy levels of natural sensitizers extracted from rengas (Gluta spp.) and mengkulang (Heritiera elata) wood for dye-sensitized solar cells

25. Electron and optical properties of fullerene C70 within the conception of a strongly correlated state

26. Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study

27. Special photophysical properties of poly(2,11-diquinoxalinopyrene)s

28. Density functional modelling studies of chloride-substituted Schiff bases as corrosion inhibitors: Optimized geometries, atomic charges, solvent and non-linear optical effects

29. Conductivity Modifications of Graphene by Electron Donative Organic Molecules

30. Highly π-extended copolymer as additive-free hole-transport material for perovskite solar cells

31. Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)

32. Blue light-emitting polyfluorenes containing dibenzothiophene-S,S-dioxide unit in alkyl side chain

33. Computational assisted electrochemical studies for 1,4-diazabicyclo[2,2,2]octane determination at multiwalled carbon nanotube paste electrode

34. Acceptor-donor-acceptor conjugated oligomers based on diketopyrrolopyrrole and thienoacenes with four, five and six rings for organic thin-film transistors


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